Information card for entry 1503403

Structure parameters

• Formula: C16 H17 N O6 S
• Calculated formula: C16 H17 N O6 S
• SMILES: S(=O)(=O)(OC1=C(C(=O)CCC1)C1(O)c2ccccc2N(C1=O)C)C
• Title of publication: Multicomponent reaction discovery: three-component synthesis of spirooxindoles.
• Authors of publication: Liang, Bo; Kalidindi, Srinivas; Porco, Jr, John A; Stephenson, Corey R. J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 572 - 575
• a: 9.1725 ± 0.0004 Å
• b: 9.2077 ± 0.0004 Å
• c: 9.964 ± 0.0004 Å
• α: 98.295 ± 0.002°
• β: 101.709 ± 0.002°
• γ: 106.97 ± 0.002°
• Cell volume: 769.31 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No